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Redox Potentials of Uranyl Ions in Macrocyclic Complexes: Quantifying the Role of Counter-Ions

ACS omega, 2023-05, Vol.8 (20), p.18041-18046

Sundararajan, Mahesh

2023

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Design and Optimization of Catalysts Based on Mechanistic Insights Derived from Quantum Chemical Reaction Modeling

Chemical reviews, 2019-06, Vol.119 (11), p.6509-6560

2019

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Distal Histidine Modulates the Unusual O‑Binding of Nitrite to Myoglobin: Evidence from the Quantum Chemical Analysis of EPR Parameters

Inorganic chemistry, 2015-08, Vol.54 (15), p.7209-7217

2015

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Molecular dynamics simulations of plutonium binding and its decorporation from the binding-cleft of human serum transferrin

Journal of biological inorganic chemistry, 2020-03, Vol.25 (2), p.213-231

2020

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Water-Mediated Differential Binding of Strontium and Cesium Cations in Fulvic Acid

The journal of physical chemistry. B, 2015-08, Vol.119 (34), p.10989-10997

2015

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Stabilizing Terminal Ni(III)–Hydroxide Complex Using NNN-Pincer Ligands: Synthesis and Characterization

Inorganic chemistry, 2019-05, Vol.58 (9), p.6257-6267

2019

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Elucidating the structures and cooperative binding mechanism of cesium salts to the multitopic ion-pair receptor through density functional theory calculations

Dalton transactions : an international journal of inorganic chemistry, 2015-01, Vol.44 (35), p.15450-15462

2015

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Can Functionalized Cucurbituril Bind Actinyl Cations Efficiently? A Density Functional Theory Based Investigation

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-05, Vol.116 (17), p.4388-4395

2012

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Quantum Chemical Challenges for the Binding of Simple Alkanes to Supramolecular Hosts

The journal of physical chemistry. B, 2013-10, Vol.117 (43), p.13409-13417

Sundararajan, Mahesh

2013

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Selective recognition of uranyl ions from bulk of thorium(iv) and lanthanide(iii) ions by tetraalkyl urea: a combined experimental and quantum chemical study

Dalton transactions : an international journal of inorganic chemistry, 2016-01, Vol.45 (25), p.10319-10325

2016

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Synthesis, structural and theoretical studies of dithiodiglycolamide compounds of palladium(II)

Dalton transactions : an international journal of inorganic chemistry, 2015-07, Vol.44 (26), p.11867-11876

2015

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Elucidating the structures and binding of halide ions bound to cucurbit[6]uril, hemi-cucurbit[6]uril and bambus[6]uril using DFT calculations

RSC advances, 2011-01, Vol.1 (7), p.1333-1341

2011

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A six-coordinate high-spin FeIV=O species of cucurbit[5]uril: a highly potent catalyst for C–H hydroxylation of methane, if synthesised

Chemical communications (Cambridge, England), 2021-12, Vol.57 (100), p.13760-13763

2021

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A new series of tetrahedral Co(ii) complexes [CoLX 2 ] (X = NCS, Cl, Br, I) manifesting single-ion magnet features

Dalton transactions : an international journal of inorganic chemistry, 2018, Vol.47 (11), p.3745-3754

2018

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A six-coordinate high-spin Fe IV O species of cucurbit[5]uril: a highly potent catalyst for C-H hydroxylation of methane, if synthesised

Chemical communications (Cambridge, England), 2021-12, Vol.57 (100), p.13760-13763

2021

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The role of anagostic interactions in the Pd−Superoxo formation in aerobic Pd catalysed C–C coupling reaction: What do DFT computations reveal?

Computational and theoretical chemistry, 2023-10, Vol.1228, p.114284, Article 114284

2023

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Designing Novel Nanomaterials through Functionalization of Carbon Nanotubes with Supramolecules for Application in Nuclear Waste Management

Separation science and technology, 2013-11, Vol.48 (16), p.2391-2396

Sundararajan, Mahesh

2013

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QM/MM studies of Ni-Fe hydrogenases : the effect of enzyme environment on the structure and energies of the inactive and active states

Physical chemistry chemical physics : PCCP, 2008-01, Vol.10 (29), p.4249-4257

2008

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MD simulation reveals differential binding of Cm(III) and Th(IV) with serum transferrin at acidic pH

Proteins, structure, function, and bioinformatics, 2021-02, Vol.89 (2), p.193-206

2021

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Efficient Separation of Europium Over Americium Using Cucurbit-[5]-uril Supramolecule: A Relativistic DFT Based Investigation

Inorganic chemistry, 2016-01, Vol.55 (2), p.598-609

2016

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Asn47 and Phe114 modulate the inner sphere reorganization energies of type zero copper proteins

Physical chemistry chemical physics : PCCP, 2016-06, Vol.18 (25), p.16748-16756

2016

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Asn47 and Phe114 modulate the inner sphere reorganization energies of type zero copper proteinsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00747c

2016-06

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Quantum chemical studies of structures and spin Hamiltonian parameters of iron transferrin using isolated and embedded clusters models

Journal of chemical sciences (Bangalore, India), 2019-02, Vol.131 (2), p.1-7, Article 15

2019

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Mechanism of Nitrite Reduction at T2Cu Centers: Electronic Structure Calculations of Catalysis by Copper Nitrite Reductase and by Synthetic Model Compounds

The journal of physical chemistry. B, 2007-05, Vol.111 (19), p.5511-5517

2007

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Ruthenium Nanoparticles Mediated Electrocatalytic Reduction of UO22+ Ions for Its Rapid and Sensitive Detection in Natural Waters

Analytical chemistry (Washington), 2017-08, Vol.89 (15), p.8156-8161

2017

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Redox Potentials of Uranyl Ions in Macrocyclic Complexes: Quantifying the Role of Counter-Ions

Design and Optimization of Catalysts Based on Mechanistic Insights Derived from Quantum Chemical Reaction Modeling

Distal Histidine Modulates the Unusual O‑Binding of Nitrite to Myoglobin: Evidence from the Quantum Chemical Analysis of EPR Parameters

Molecular dynamics simulations of plutonium binding and its decorporation from the binding-cleft of human serum transferrin

Water-Mediated Differential Binding of Strontium and Cesium Cations in Fulvic Acid

Stabilizing Terminal Ni(III)–Hydroxide Complex Using NNN-Pincer Ligands: Synthesis and Characterization

Elucidating the structures and cooperative binding mechanism of cesium salts to the multitopic ion-pair receptor through density functional theory calculations

Can Functionalized Cucurbituril Bind Actinyl Cations Efficiently? A Density Functional Theory Based Investigation

Quantum Chemical Challenges for the Binding of Simple Alkanes to Supramolecular Hosts

Selective recognition of uranyl ions from bulk of thorium(iv) and lanthanide(iii) ions by tetraalkyl urea: a combined experimental and quantum chemical study

Synthesis, structural and theoretical studies of dithiodiglycolamide compounds of palladium(II)

Elucidating the structures and binding of halide ions bound to cucurbit[6]uril, hemi-cucurbit[6]uril and bambus[6]uril using DFT calculations

A six-coordinate high-spin FeIV=O species of cucurbit[5]uril: a highly potent catalyst for C–H hydroxylation of methane, if synthesised

A new series of tetrahedral Co(ii) complexes [CoLX 2 ] (X = NCS, Cl, Br, I) manifesting single-ion magnet features

A six-coordinate high-spin Fe IV O species of cucurbit[5]uril: a highly potent catalyst for C-H hydroxylation of methane, if synthesised

The role of anagostic interactions in the Pd−Superoxo formation in aerobic Pd catalysed C–C coupling reaction: What do DFT computations reveal?

Designing Novel Nanomaterials through Functionalization of Carbon Nanotubes with Supramolecules for Application in Nuclear Waste Management

QM/MM studies of Ni-Fe hydrogenases : the effect of enzyme environment on the structure and energies of the inactive and active states

MD simulation reveals differential binding of Cm(III) and Th(IV) with serum transferrin at acidic pH

Efficient Separation of Europium Over Americium Using Cucurbit-[5]-uril Supramolecule: A Relativistic DFT Based Investigation

Asn47 and Phe114 modulate the inner sphere reorganization energies of type zero copper proteins

Asn47 and Phe114 modulate the inner sphere reorganization energies of type zero copper proteinsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00747c

Quantum chemical studies of structures and spin Hamiltonian parameters of iron transferrin using isolated and embedded clusters models

Mechanism of Nitrite Reduction at T2Cu Centers: Electronic Structure Calculations of Catalysis by Copper Nitrite Reductase and by Synthetic Model Compounds

Ruthenium Nanoparticles Mediated Electrocatalytic Reduction of UO22+ Ions for Its Rapid and Sensitive Detection in Natural Waters

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